4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate

C24H46O4 — CID 91710579

IUPAC4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCC(=O)OC(CC)C(C)C
InChIInChI=1S/C24H46O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-20-27-23(25)18-19-24(26)28-22(6-2)21(3)4/h21-22H,5-20H2,1-4H3
InChIKeyMDPMFQVEHZNELR-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.99
Rot. Bonds19

About 4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate

4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate (PubChem CID 91710579) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate.

Molecular Properties

Compound Name4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate
PubChem CID91710579
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCC(=O)OC(CC)C(C)C
InChIInChI=1S/C24H46O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-20-27-23(25)18-19-24(26)28-22(6-2)21(3)4/h21-22H,5-20H2,1-4H3
InChIKeyMDPMFQVEHZNELR-UHFFFAOYSA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate
CID 91710584
4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate
CID 91702541
1-O-decyl 4-O-(4-methylheptan-3-yl) butanedioate
CID 91701828
4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate
CID 91701849
4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate
CID 91701628
1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91715914
1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate
CID 91707815
4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate
CID 91701863
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate
CID 91706911

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate?
The IUPAC name of 4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate (CID 91710579) is 4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate.
What is the SMILES notation for 4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate?
The canonical SMILES for 4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate is CCCCCCCCCCCCCCOC(=O)CCC(=O)OC(CC)C(C)C.
What is the InChIKey of 4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate?
The InChIKey is MDPMFQVEHZNELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-20-27-23(25)18-19-24(26)28-22(6-2)21(3)4/h21-22H,5-20H2,1-4H3.
What are the key properties of 4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate?
4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate has a molecular weight of 398.63 g/mol, XLogP of 6.99, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate is sourced from PubChem (CID 91710579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).